NP-MRD: Showing NP-Card for 29-demethylgeodisterol-3-O-sulfite (NP0034701)

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Record Information

Version

2.0

Created at

2021-06-20 18:21:21 UTC

Updated at

2021-06-30 00:05:16 UTC

NP-MRD ID

NP0034701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-demethylgeodisterol-3-O-sulfite

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1079368 belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. 29-demethylgeodisterol-3-O-sulfite is found in Topsentia sp. 29-demethylgeodisterol-3-O-sulfite was first documented in 2009 (DiGirolamo, J. A., et al.). Based on a literature review very few articles have been published on CHEMBL1079368.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120213D          

 74 76  0  0  0  0            999 V2000
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   -6.1822   -2.4988    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -2.0377    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8057   -0.3382    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.4804    2.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.3813    1.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2433    1.2631   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  23  -1  35   1
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
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   -6.1822   -2.4988    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
 16 15  1  0
 18 19  1  0
 12 11  1  0
 19 20  1  0
 11  9  1  0
 20 23  1  1
  9  8  1  0
 20 21  2  0
  8 30  1  0
 20 22  2  0
 15 14  1  0
 17 57  1  0
 24 58  1  0
 25 59  1  0
 15 55  1  0
 15 56  1  0
 14 53  1  0
 14 54  1  0
 29 63  1  0
 29 64  1  0
 28 61  1  0
 28 62  1  0
 11 49  1  0
 11 50  1  0
  9 47  1  6
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  3 38  1  0
  3 39  1  0
 32 68  1  1
 33 69  1  0
 33 70  1  0
 33 71  1  0
  1 36  1  0
  1 37  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
  7 45  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 10 48  1  0
M  CHG  2  23  -1  35   1
M  END


  Mrv1652306202120213D          

 74 76  0  0  0  0            999 V2000
   -6.5303   -2.9176    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -2.4988    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -2.0377    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6385   -0.5084    1.7767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2192    0.0539    2.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8057   -0.3382    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.4804    2.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.3813    1.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271    0.0326   -0.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2433    1.2631   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.1805   -1.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1660   -0.3976   -0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3100   -0.0781   -0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7664   -0.4613   -1.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2020    0.0026   -2.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1308   -0.3006   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -0.1617   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -0.4044   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -0.3070   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    0.0498   -1.7347 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.1840   -1.0005   -2.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    1.3893   -2.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -0.0043   -1.3526 O   0  5  0  0  0  1  0  0  0  0  0  0
    5.9752   -0.7842    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.9184    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.6608    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.8596    0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6905   -0.5600    1.9605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1724   -0.7407    2.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6635    0.0463    1.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5057    1.5612    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -2.4646    2.7029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9775   -3.7276    3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124   -2.2723    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -4.5717    1.5638 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -5.8159   -2.9255   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -3.2691    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.4625    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -2.4521    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374   -0.0817    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.1189    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.1876    4.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.2995    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -1.3846    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    1.7475    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.4811    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.7392   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.4934   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.2254   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.3809   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.4939   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.9999   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.5488   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.0060   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.4652   -3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    1.0887   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.1381   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -0.9838    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -1.2370    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.9343    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    0.4561    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.2322    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.4395    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -1.8110    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.1746    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.8966    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.8169    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.6035    3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425   -4.6273    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -3.6833    4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -3.8452    3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466   -1.3952    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237   -3.1461    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2132   -2.1149    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
 27 13  1  0  0  0  0
  5  6  1  0  0  0  0
 24 25  2  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 26 16  2  0  0  0  0
  2 32  1  0  0  0  0
 17 18  2  0  0  0  0
 32 33  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  2  3  0  0  0
 13 12  1  0  0  0  0
 32 34  1  0  0  0  0
 30 29  1  0  0  0  0
  5  7  1  1  0  0  0
 29 28  1  0  0  0  0
 30 31  1  1  0  0  0
 30 12  1  0  0  0  0
 13 52  1  1  0  0  0
 16 17  1  0  0  0  0
 27 60  1  6  0  0  0
 18 24  1  0  0  0  0
  8 46  1  6  0  0  0
 12 51  1  1  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  1  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11  9  1  0  0  0  0
 20 23  1  1  0  0  0
  9  8  1  0  0  0  0
 20 21  2  0  0  0  0
  8 30  1  0  0  0  0
 20 22  2  0  0  0  0
 15 14  1  0  0  0  0
 17 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  9 47  1  6  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 32 68  1  1  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
  7 45  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 10 48  1  0  0  0  0
M  CHG  2  23  -1  35   1
M  END
> <DATABASE_ID>
NP0034701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C(C([H])=C([H])C(O[S]([O-])(=O)=O)=C4[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O6S.Na/c1-16(2)17(3)10-13-27(5,29)25-24(28)15-23-22-8-6-18-14-19(33-34(30,31)32)7-9-20(18)21(22)11-12-26(23,25)4;/h7,9,14,16,21-25,28-29H,3,6,8,10-13,15H2,1-2,4-5H3,(H,30,31,32);/q;+1/p-1/t21-,22-,23+,24+,25+,26+,27+;/m1./s1

> <INCHI_KEY>
NEUXUTVGTQPWGU-FFRRAXGHSA-M

> <FORMULA>
C27H39NaO6S

> <MOLECULAR_WEIGHT>
514.65

> <EXACT_MASS>
514.23650443

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.12095795672642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (1S,10S,11S,13S,14R,15S)-13-hydroxy-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.199983363337482

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.44949627736122

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7479986446874625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87176743937785

> <JCHEM_POLAR_SURFACE_AREA>
106.88999999999999

> <JCHEM_REFRACTIVITY>
131.48899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1S,10S,11S,13S,14R,15S)-13-hydroxy-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -6.5303   -2.9176    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -2.4988    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -2.0377    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385   -0.5084    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.0539    2.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8057   -0.3382    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.4804    2.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.3813    1.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271    0.0326   -0.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2433    1.2631   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.1805   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.3976   -0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3100   -0.0781   -0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7664   -0.4613   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0026   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.3006   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -0.1617   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -0.4044   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -0.3070   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    0.0498   -1.7347 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.1840   -1.0005   -2.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    1.3893   -2.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -0.0043   -1.3526 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.9752   -0.7842    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.9184    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.6608    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.8596    0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6905   -0.5600    1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.7407    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.0463    1.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5057    1.5612    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -2.4646    2.7029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9775   -3.7276    3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124   -2.2723    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -4.5717    1.5638 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -5.8159   -2.9255   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -3.2691    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3374   -0.0817    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.1189    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.1876    4.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4929   -1.3846    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    1.7475    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.4811    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.7392   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.4934   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.2254   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.3809   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.4939   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.9999   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.5488   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.0060   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.4652   -3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    1.0887   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.1381   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -0.9838    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -1.2370    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.9343    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    0.4561    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.2322    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.4395    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -1.8110    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.1746    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.8966    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.8169    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.6035    3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425   -4.6273    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -3.6833    4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -3.8452    3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466   -1.3952    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237   -3.1461    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2132   -2.1149    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0
 14 13  1  0
  5  4  1  0
 27 13  1  0
  5  6  1  0
 24 25  2  0
  4  3  1  0
 25 26  1  0
  3  2  1  0
 26 16  2  0
  2 32  1  0
 17 18  2  0
 32 33  1  0
 27 28  1  0
  2  1  2  3
 13 12  1  0
 32 34  1  0
 30 29  1  0
  5  7  1  1
 29 28  1  0
 30 31  1  1
 30 12  1  0
 13 52  1  1
 16 17  1  0
 27 60  1  6
 18 24  1  0
  8 46  1  6
 12 51  1  1
 26 27  1  0
  9 10  1  0
 16 15  1  0
 18 19  1  0
 12 11  1  0
 19 20  1  0
 11  9  1  0
 20 23  1  1
  9  8  1  0
 20 21  2  0
  8 30  1  0
 20 22  2  0
 15 14  1  0
 17 57  1  0
 24 58  1  0
 25 59  1  0
 15 55  1  0
 15 56  1  0
 14 53  1  0
 14 54  1  0
 29 63  1  0
 29 64  1  0
 28 61  1  0
 28 62  1  0
 11 49  1  0
 11 50  1  0
  9 47  1  6
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  3 38  1  0
  3 39  1  0
 32 68  1  1
 33 69  1  0
 33 70  1  0
 33 71  1  0
  1 36  1  0
  1 37  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
  7 45  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 10 48  1  0
M  CHG  2  23  -1  35   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.530  -2.918   0.282  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.182  -2.499   1.512  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.759  -2.038   1.779  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.638  -0.508   1.777  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.219   0.054   2.077  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.806  -0.338   3.499  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.363   1.480   2.091  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.169  -0.381   1.007  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.527   0.033  -0.461  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.243   1.263  -0.521  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.200   0.181  -1.224  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.166  -0.398  -0.271  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.310  -0.078  -0.519  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.766  -0.461  -1.929  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.202   0.003  -2.156  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.131  -0.301  -1.006  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.514  -0.162  -1.238  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.439  -0.404  -0.228  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.802  -0.307  -0.341  0.00  0.00           O+0
HETATM   20  S   UNK     0       8.583   0.050  -1.735  0.00  0.00           S+0
HETATM   21  O   UNK     0       8.184  -1.000  -2.671  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.119   1.389  -2.094  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.994  -0.004  -1.353  0.00  0.00           O-1
HETATM   24  C   UNK     0       5.975  -0.784   1.030  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.605  -0.918   1.277  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.658  -0.661   0.273  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.167  -0.860   0.519  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.690  -0.560   1.960  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.172  -0.741   2.160  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.664   0.046   1.131  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.506   1.561   1.396  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.136  -2.465   2.703  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.978  -3.728   3.555  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.612  -2.272   2.333  0.00  0.00           C+0
HETATM   35 Na   UNK     0       6.659  -4.572   1.564  0.00  0.00          Na+1
HETATM   36  H   UNK     0      -5.816  -2.926  -0.537  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.529  -3.269   0.048  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.096  -2.462   1.016  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.422  -2.452   2.735  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.337  -0.082   2.510  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.995  -0.119   0.815  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.635  -0.188   4.201  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.999   0.300   3.871  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.493  -1.385   3.564  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.462   1.748   1.150  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.150  -1.481   1.019  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.156  -0.739  -0.918  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.337   1.493  -1.464  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.984   1.225  -1.474  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.233  -0.381  -2.164  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.265  -1.494  -0.345  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.478   1.000  -0.401  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.700  -1.549  -2.063  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.126  -0.006  -2.692  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.579  -0.465  -3.074  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.206   1.089  -2.315  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.853   0.138  -2.228  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.691  -0.984   1.823  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.305  -1.237   2.270  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.994  -1.934   0.352  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.987   0.456   2.247  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.187  -1.232   2.670  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.072  -0.440   3.183  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.061  -1.811   2.089  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.081   2.175   0.697  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.532   1.897   1.322  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.835   1.817   2.409  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.867  -1.603   3.328  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.242  -4.627   2.988  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.626  -3.683   4.437  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.948  -3.845   3.910  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.747  -1.395   1.691  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.024  -3.146   1.817  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.213  -2.115   3.236  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    3   32    1                                                  
CONECT    3    4    2   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    8    4    6    7                                             
CONECT    6    5   42   43   44                                             
CONECT    7    5   45                                                       
CONECT    8    5   46    9   30                                             
CONECT    9   10   11    8   47                                             
CONECT   10    9   48                                                       
CONECT   11   12    9   49   50                                             
CONECT   12   13   30   51   11                                             
CONECT   13   14   27   12   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   16   14   55   56                                             
CONECT   16   26   17   15                                                  
CONECT   17   18   16   57                                                  
CONECT   18   17   24   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   23   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   18   58                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25   16   27                                                  
CONECT   27   13   28   60   26                                             
CONECT   28   27   29   61   62                                             
CONECT   29   30   28   63   64                                             
CONECT   30   29   31   12    8                                             
CONECT   31   30   65   66   67                                             
CONECT   32    2   33   34   68                                             
CONECT   33   32   69   70   71                                             
CONECT   34   32   72   73   74                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
   -6.5303   -2.9176    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -2.4988    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -2.0377    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385   -0.5084    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.0539    2.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8057   -0.3382    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.4804    2.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.3813    1.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5271    0.0326   -0.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2433    1.2631   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.1805   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -0.3976   -0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3100   -0.0781   -0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7664   -0.4613   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0026   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.3006   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -0.1617   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -0.4044   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -0.3070   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1840   -1.0005   -2.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    1.3893   -2.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -0.0043   -1.3526 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.9752   -0.7842    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.9184    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.6608    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.8596    0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6905   -0.5600    1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.7407    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.0463    1.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5057    1.5612    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -2.4646    2.7029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9775   -3.7276    3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124   -2.2723    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -4.5717    1.5638 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -5.8159   -2.9255   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -3.2691    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.4625    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -2.4521    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374   -0.0817    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.1189    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.1876    4.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.2995    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -1.3846    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    1.7475    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.4811    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.7392   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.4934   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.2254   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.3809   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.4939   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.9999   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.5488   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.0060   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.4652   -3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    1.0887   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.1381   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -0.9838    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -1.2370    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.9343    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    0.4561    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.2322    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.4395    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -1.8110    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.1746    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.8966    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.8169    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.6035    3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425   -4.6273    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -3.6833    4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -3.8452    3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466   -1.3952    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237   -3.1461    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2132   -2.1149    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0
 14 13  1  0
  5  4  1  0
 27 13  1  0
  5  6  1  0
 24 25  2  0
  4  3  1  0
 25 26  1  0
  3  2  1  0
 26 16  2  0
  2 32  1  0
 17 18  2  0
 32 33  1  0
 27 28  1  0
  2  1  2  3
 13 12  1  0
 32 34  1  0
 30 29  1  0
  5  7  1  1
 29 28  1  0
 30 31  1  1
 30 12  1  0
 13 52  1  1
 16 17  1  0
 27 60  1  6
 18 24  1  0
  8 46  1  6
 12 51  1  1
 26 27  1  0
  9 10  1  0
 16 15  1  0
 18 19  1  0
 12 11  1  0
 19 20  1  0
 11  9  1  0
 20 23  1  1
  9  8  1  0
 20 21  2  0
  8 30  1  0
 20 22  2  0
 15 14  1  0
 17 57  1  0
 24 58  1  0
 25 59  1  0
 15 55  1  0
 15 56  1  0
 14 53  1  0
 14 54  1  0
 29 63  1  0
 29 64  1  0
 28 61  1  0
 28 62  1  0
 11 49  1  0
 11 50  1  0
  9 47  1  6
  4 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  3 38  1  0
  3 39  1  0
 32 68  1  1
 33 69  1  0
 33 70  1  0
 33 71  1  0
  1 36  1  0
  1 37  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
  7 45  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 10 48  1  0
M  CHG  2  23  -1  35   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₉NaO₆S

Average Mass

514.6500 Da

Monoisotopic Mass

514.23650 Da

IUPAC Name

sodium (1S,10S,11S,13S,14R,15S)-13-hydroxy-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfate

Traditional Name

sodium (1S,10S,11S,13S,14R,15S)-13-hydroxy-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl sulfate

CAS Registry Number

Not Available

SMILES

[Na+].[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C(C([H])=C([H])C(O[S]([O-])(=O)=O)=C4[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H40O6S.Na/c1-16(2)17(3)10-13-27(5,29)25-24(28)15-23-22-8-6-18-14-19(33-34(30,31)32)7-9-20(18)21(22)11-12-26(23,25)4;/h7,9,14,16,21-25,28-29H,3,6,8,10-13,15H2,1-2,4-5H3,(H,30,31,32);/q;+1/p-1/t21-,22-,23+,24+,25+,26+,27+;/m1./s1

InChI Key

NEUXUTVGTQPWGU-FFRRAXGHSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Topsentia sp.	JEOL database	DiGirolamo, J. A., et al, J. Nat. Prod. 72, 1524 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Sulfated steroid skeleton
20-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
Phenanthrene
Arylsulfate
Tetralin
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Tertiary alcohol
Secondary alcohol
Organic alkali metal salt
Alcohol
Organic salt
Organooxygen compound
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.14	ALOGPS
logP	3.2	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.49 m³·mol⁻¹	ChemAxon
Polarizability	55.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24658990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44254700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DiGirolamo, J. A., et al. (2009). DiGirolamo, J. A., et al, J. Nat. Prod. 72, 1524 (2009). J. Nat. Prod..

Showing NP-Card for 29-demethylgeodisterol-3-O-sulfite (NP0034701)

MOL for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

3D MOL for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

3D SDF for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

3D-SDF for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

PDB for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

3D PDB for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

SMILES for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

INCHI for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

Structure for NP0034701 (29-demethylgeodisterol-3-O-sulfite)

3D Structure for NP0034701 (29-demethylgeodisterol-3-O-sulfite)